tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase ID: 309513
• Molecular Formular: C13H23N3O3
• Molecular Mass: 269.34002
• Monoisotopic Mass: 269.17394161
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)NCCNC2=O)OC(C)(C)C
• InChI: InChI=1S/C13H23N3O3/c1-12(2,3)19-11(18)16-8-4-13(5-9-16)10(17)14-6-7-15-13/h15H,4-9H2,1-3H3,(H,14,17)
• InChIKey: ITPNIORBIVFCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• Synonyms: tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

Database IDs

• CAS Number: 1256643-30-7
• MDL Number: MFCD18381925

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0063944
• LogD (pH = 7.4): -0.5250855
• Log P: -0.31458825
• Molar Refractivity: 70.7192 cm^3
• Polarizability: 27.89546 Å^3
• Polar Surface Area: 70.67 Å^2